Efficient calculation of carrier scattering rates from first principles

TL;DR

This paper introduces an efficient first-principles method for calculating carrier scattering rates in anisotropic semiconductors, enabling accurate and high-throughput electronic transport property predictions.

Contribution

It extends existing scattering models to support highly anisotropic materials and demonstrates its effectiveness on 16 semiconductors for transport property calculations.

Findings

Accurately predicts carrier mobilities and lifetimes.

Matches experimental measurements for tested semiconductors.

Supports high-throughput computational workflows.

Abstract

The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs. The present method extends existing polar and non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering mechanisms formulated for isotropic band structures to support highly anisotropic materials. We test the formalism by calculating the electronic transport properties of 16 semiconductors and comparing the results against experimental measurements. The present work is amenable for use in high-throughput computational workflows and enables accurate screening of carrier mobilities, lifetimes, and thermoelectric power.